CID 5479450

Rafvtigk

Structural Information

Molecular Formula
C41H70N12O10
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C41H70N12O10/c1-7-23(4)32(37(59)47-21-30(55)49-28(40(62)63)17-11-12-18-42)52-39(61)33(25(6)54)53-38(60)31(22(2)3)51-36(58)29(20-26-14-9-8-10-15-26)50-34(56)24(5)48-35(57)27(43)16-13-19-46-41(44)45/h8-10,14-15,22-25,27-29,31-33,54H,7,11-13,16-21,42-43H2,1-6H3,(H,47,59)(H,48,57)(H,49,55)(H,50,56)(H,51,58)(H,52,61)(H,53,60)(H,62,63)(H4,44,45,46)/t23-,24-,25+,27-,28-,29-,31-,32-,33-/m0/s1
InChIKey
SXGQFVZYTKBRHL-QGXYGKNTSA-N
Compound name
(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

890.5338 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.54108 297.1
[M+Na]+ 913.52302 289.7
[M-H]- 889.52652 302.8
[M+NH4]+ 908.56762 298.1
[M+K]+ 929.49696 290.8
[M+H-H2O]+ 873.53106 273.2
[M+HCOO]- 935.53200 297.5
[M+CH3COO]- 949.54765 299.2
[M+Na-2H]- 911.50847 343.2
[M]+ 890.53325 334.9
[M]- 890.53435 334.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe